3-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-1-(furan-2-carbonyl)piperidine

• ChemBase ID: 473085
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(n(C2CN(C(=O)c3occc3)CCC2)ccn1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nccn1C1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C21H23N3O4/c1-26-17-8-3-7-16(19(17)27-2)20-22-10-12-24(20)15-6-4-11-23(14-15)21(25)18-9-5-13-28-18/h3,5,7-10,12-13,15H,4,6,11,14H2,1-2H3
• InChIKey: FNSXKTSRLKCYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-1-(furan-2-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(2,3-dimethoxyphenyl)imidazol-1-yl]-1-(furan-2-carbonyl)piperidine
• Synonyms: 3-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-1-(2-furoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0141852
• LogD (pH = 7.4): 2.4039574
• Log P: 2.413404
• Molar Refractivity: 114.5004 cm^3
• Polarizability: 40.237427 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -3.71
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5